| SpectraBase Compound ID | 9nrvEQU01Fp |
|---|---|
| InChI | InChI=1S/C63H106O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-46-48-50-52-59(65)71-57(56-70-63-62(68)61(67)60(66)58(54-64)72-63)55-69-53-51-49-47-45-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,23-24,26,31,33,37,39,43,45,57-58,60-64,66-68H,3-5,7,9-11,13,16,19,22,25,27-30,32,34-36,38,40-42,44,46-56H2,1-2H3/b8-6-,14-12-,17-15-,20-18-,23-21-,26-24-,33-31-,39-37-,45-43- |
| InChIKey | VJCBHLKHULSGLY-XSPIMAMENA-N |
| Mol Weight | 1007.5 g/mol |
| Molecular Formula | C63H106O9 |
| Exact Mass | 1006.783685 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | A2SUod2k6rN |
|---|---|
| Name | MGDG O-26:7_28:2 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1006.783684984 u |
| Formula | C63H106O9 |
| InChI | InChI=1S/C63H106O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-46-48-50-52-59(65)71-57(56-70-63-62(68)61(67)60(66)58(54-64)72-63)55-69-53-51-49-47-45-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,23-24,26,31,33,37,39,43,45,57-58,60-64,66-68H,3-5,7,9-11,13,16,19,22,25,27-30,32,34-36,38,40-42,44,46-56H2,1-2H3/b8-6-,14-12-,17-15-,20-18-,23-21-,26-24-,33-31-,39-37-,45-43- |
| InChIKey | VJCBHLKHULSGLY-XSPIMAMENA-N |
| Ion Polarity | P |
| Literature Reference | Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI | https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion | [M+NH4]+ |
| SMILES | CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCC(=O)OC(COCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC1OC(CO)C(O)C(O)C1O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |